(2S,4R)-4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran
| Common Name: |
(2S,4R)-4-Methyl-2-(2-methylprop-1-en-1-yl)tetrahydro-2H-pyran |
| IUPAC Name: |
(2S,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane |
| Molecular Formula: |
C13H22O |
| SMILES: |
CC1CCOC(C1)C=C(C)C |
| Inchi: |
1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m1/s1 |
| Inchi Key: |
CZCBTSFUTPZVKJ-NXEZZACHSA-N |
| Cas No: |
3033-23-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
194.31 |
| Mass (g/mol) |
154.136 |
| Molar Refractivity |
63.86 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
182.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.551 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
2.768 |
| iLOGP |
3.21 |
| XLOGP3 |
3.70 |
| WLOGP |
4.05 |
| MLOGP |
3.34 |
| ESOL Log S |
-2.98 |
| ESOL Solubility (mg/ml) |
0.204 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.75 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.18 |
| Silicos-IT Solubility (mg/ml) |
0.13 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.86 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.635 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.137 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
